2-methyl-1-(3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 397939
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(C2CN(C(=O)C(C)C)CCC2)ccn1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)n1ccnc1c1cnc(nc1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C20H28N6O2/c1-15(2)19(27)25-6-3-4-17(14-25)26-7-5-21-18(26)16-12-22-20(23-13-16)24-8-10-28-11-9-24/h5,7,12-13,15,17H,3-4,6,8-11,14H2,1-2H3
• InChIKey: XXPZGFSQZIFDLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(3-{2-[2-(morpholin-4-yl)pyrimidin-5-yl]imidazol-1-yl}piperidin-1-yl)propan-1-one
• 别名: 4-{5-[1-(1-isobutyrylpiperidin-3-yl)-1H-imidazol-2-yl]pyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2952527
• LogD (pH = 7.4): 1.6928775
• Log P: 1.7026666
• 摩尔折射率: 117.8274 cm^3
• 极化性: 41.155968 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4